메뉴 건너뛰기




Volumn 113, Issue 42, 2009, Pages 13723-13734

Effect of temperature on the structure and phase behavior of water confined by hydrophobic, hydrophilic, and heterogeneous surfaces

Author keywords

[No Author keywords available]

Indexed keywords

CONFINED FLOW; CONTACT ANGLE; COOLING; COOLING WATER; HYDROPHILICITY; HYDROPHOBICITY; LIQUIDS; MOLECULAR DYNAMICS; NANOSTRUCTURED MATERIALS; ORGANIC POLYMERS; PHASE DIAGRAMS; PLATES (STRUCTURAL COMPONENTS); SURFACE CHEMISTRY; TEMPERATURE; THERMAL EFFECTS; WATER VAPOR;

EID: 70350091577     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9018266     Document Type: Article
Times cited : (158)

References (87)
  • 20
    • 0003603424 scopus 로고
    • Structure and Dynamics of Mambranes. Lipowsky R., Sackmann E., Eds.; Elsevier: Amsterdam, The Netherlands, 1B.
    • Structure and Dynamics of Mambranes. In Handbook of Biological Physics; Lipowsky R., Sackmann E., Eds.; Elsevier: Amsterdam, The Netherlands, 1995; Vols 1A and 1B.
    • (1995) Handbook of Biological Physics , vol.A
  • 35
  • 57
    • 84906363525 scopus 로고    scopus 로고
    • For a better comparison with our results, the values of P taken from, refs 54 and 56 have been corrected so Lennard-Jones corrections are eliminated (see footnote 86 in ref. 57). Therefore, the data shown in Figure 3 for the bulk case correspond to data at P = -0.1 GPa in refs 54 and 56 Our conclusions hold even if one considers the bulk densities at P = -0 GPa from these works.
    • For a better comparison with our results, the values of P taken from, refs 54 and 56 have been corrected so Lennard-Jones corrections are eliminated (see footnote 86 in ref. 57). Therefore, the data shown in Figure 3 for the bulk case correspond to data at P = -0.1 GPa in refs 54 and 56 Our conclusions hold even if one considers the bulk densities at P = -0 GPa from these works.
  • 66
    • 84906363521 scopus 로고    scopus 로고
    • We define the coordination number of a given water molecule as the number of neighboring oxygen, atoms within a distance 0.32 nm from the molecule's oxygen atom. The neighboring oxygen atoms can belong to neighboring water molecules or to the plates.
    • We define the coordination number of a given water molecule as the number of neighboring oxygen, atoms within a distance 0.32 nm from the molecule's oxygen atom. The neighboring oxygen atoms can belong to neighboring water molecules or to the plates.
  • 68
    • 84906363522 scopus 로고    scopus 로고
    • In both hydrophobic and hydrophilic cases, molecules adjacent to the plates can have oxygen nearest-neighbors belonging to the surface. These surface oxygen atoms are also included in the calculations of water molecule tetrahedral order (q) and coordination number (CN).
    • In both hydrophobic and hydrophilic cases, molecules adjacent to the plates can have oxygen nearest-neighbors belonging to the surface. These surface oxygen atoms are also included in the calculations of water molecule tetrahedral order (q) and coordination number (CN).
  • 77
    • 84906363523 scopus 로고    scopus 로고
    • To calculate the contact angle of the hydrophobic surface, we use a cubic system with, sides of length. L = 13.86 nm. A square wall of dimenesions L x. L is located on one side of the system box, parallel to the x-y plane. The atomic-scale wall structure is the same as the hydrophobic plates used in Section. III. We use periodic boundary conditions along the x and y axes. Therefore, the wall is effectively "infinite" along these directions.
    • To calculate the contact angle of the hydrophobic surface, we use a cubic system with, sides of length. L = 13.86 nm. A square wall of dimenesions L x. L is located on one side of the system box, parallel to the x-y plane. The atomic-scale wall structure is the same as the hydrophobic plates used in Section. III. We use periodic boundary conditions along the x and y axes. Therefore, the wall is effectively "infinite" along these directions.
  • 80
    • 84906377743 scopus 로고    scopus 로고
    • We note that the there is a mistake in the labels of Figure 12b of ref 43. In that figure, the labels P = -0.05 GPa and P = 0.2 GPa should be exchanged.
    • We note that the there is a mistake in the labels of Figure 12b of ref 43. In that figure, the labels P = -0.05 GPa and P = 0.2 GPa should be exchanged.
  • 82
    • 84906363524 scopus 로고    scopus 로고
    • 4 tetrahedra that point into the confined volume.
    • 4 tetrahedra that point into the confined volume.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.